![CAS 1024869-25-7 1-[3-(4-aminophenyl)-1-oxopropyl]-2-Azetidinone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1024869-25-7.gif)
CAS RN: 1024869-25-7
1-[3-(4-aminophenyl)-1-oxopropyl]-2-Azetidinone
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1024869-25-7
- Purity/Analytical Methods: >99.0%
1024869-25-7 / 1-[3-(4-aminophenyl)propanoyl]azetidin-2-one
1-(3-(4-aminophenyl)propanoyl)azetidin-2-one | 1-[3-(4-aminophenyl)propanoyl]azetidin-2-one | MFCD24627737
Basic Information
CAS
1024869-25-7
Multi CAS
No
Molecular Formula
C12H14N2O2
Molecular Weight
218.250000
Exact Mass
218.105528
SMILES
C1CN(C1=O)C(=O)CCC2=CC=C(C=C2)N
InChI
InChI=1S/C12H14N2O2/c13-10-4-1-9(2-5-10)3-6-11(15)14-8-7-12(14)16/h1-2,4-5H,3,6-8,13H2
InChIKey
CCVFEHRZMGTCMR-UHFFFAOYSA-N
Synonyms
1-(3-(4-aminophenyl)propanoyl)azetidin-2-one
1-[3-(4-aminophenyl)propanoyl]azetidin-2-one
MFCD24627737
starbld0018762
SCHEMBL2722040
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.51
TPSA
63.4
LogP / Solubility
WLOGP
0.96
MLOGP
0.85
XLogP3
0.4
Consensus LogP
0.74
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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